SMIRKS
[C:1]([C:2]([C:3]([C:4]([C:5]([H:63])([H:64])[H:65])=[O:6])([C:7]1:[C:8]([H:66]):[C:9]([H:67]):[C:10]([H:68]):[C:11]([H:69]):[C:12]:1[H:70])[H:71])([H:72])[H:73])([H:74])([H:75])[H:76].[O:61]=[O:62]>>[C:1]([C:2]([C:3]([C:7]1:[C:8]([H:66]):[C:9]([H:67]):[C:10]([H:68]):[C:11]([H:69]):[C:12]:1[H:70])([O:62][C:4]([C:5]([H:63])([H:64])[H:65])=[O:6])[H:71])([H:72])[H:73])([H:74])([H:75])[H:76].[H][O:61][H]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E31 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#6:4](-[#6:5])(-[#6:6])-[H:69].[#8:57]=[#8:58]>>[#6:1]-[#6:2](=[#8:3])-[#8:58]-[#6@:4](-[#6:5])(-[#6:6])-[H:69].[#8:57](-[H])-[H]
EVODEX.1-C97 - Reaction Operator C
[#6:50]-[#6:51].[#8:59]=[#8:60]>>[#6:50]-[#8:60]-[#6:51].[H]-[#8:59]-[H]
EVODEX.1-N178 - Reaction Operator N
[#6:2]-[#6:3](-[#6:4](-[#6:5])=[#8:6])(-[#6:7])-[H:71].[#8:61]=[#8:62]>>[#6:2]-[#6:3](-[#6:7])(-[#8:62]-[#6:4](-[#6:5])=[#8:6])-[H:71].[H]-[#8:61]-[H]
EVODEX.1-Em260 - Reaction Operator Em
[#6:2]-[#6:3](-[#6:4](-[#6:5])=[#8:6])-[#6:7].[#8:61]=[#8:62]>>[#6:2]-[#6:3](-[#6:7])-[#8:62]-[#6:4](-[#6:5])=[#8:6].[H]-[#8:61]-[H]
EVODEX.1-Cm119 - Reaction Operator Cm
[#6:50]-[#6:51].[#8:59]=[#8:60]>>[#6:50]-[#8:60]-[#6:51].[H]-[#8:59]-[H]
EVODEX.1-Nm258 - Reaction Operator Nm
[#6:2]-[#6:3](-[#6:4](-[#6:5])=[#8:6])-[#6:7].[#8:61]=[#8:62]>>[#6:2]-[#6:3](-[#6:7])-[#8:62]-[#6:4](-[#6:5])=[#8:6].[H]-[#8:61]-[H]
Source Full Reactions
EVODEX.1-R489
[C:1]([C:2]([C:3]([C:4]([C:5]([H:63])([H:64])[H:65])=[O:6])([C:7]1:[C:8]([H:66]):[C:9]([H:67]):[C:10]([H:68]):[C:11]([H:69]):[C:12]:1[H:70])[H:71])([H:72])[H:73])([H:74])([H:75])[H:76].[HH].[H][C:60]1([H:103])[C:16]([C:14]([N:13]([H:105])[H:106])=[O:15])=[C:17]([H:77])[N:18]([C@:19]2([H:78])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:79])[O:27][P:28](=[O:29])([O:30][H:80])[O:31][C:32]([C@@:33]3([H:81])[O:34][C@:35]([N:36]4:[C:37]([H:82]):[N:38]:[C:39]5:[C:40]([N:41]([H:83])[H:84]):[N:42]:[C:43]([H:85]):[N:44]:[C:45]:4:5)([H:86])[C@@:46]([O:47][P:48](=[O:49])([O:50][H:87])[O:51][H:88])([H:89])[C@@:52]3([O:53][H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[C@:54]([O:55][H:97])([H:98])[C@:56]2([O:57][H:99])[H:100])[C:58]([H:101])=[C:59]1[H:102].[O:61]=[O:62]>>[C:1]([C:2]([C:3]([C:7]1:[C:8]([H:66]):[C:9]([H:67]):[C:10]([H:68]):[C:11]([H:69]):[C:12]:1[H:70])([O:62][C:4]([C:5]([H:63])([H:64])[H:65])=[O:6])[H:71])([H:72])[H:73])([H:74])([H:75])[H:76].[N:13]([C:14](=[O:15])[C:16]1:[C:17]([H:77]):[N+:18]([C@:19]2([H:78])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:79])[O:27][P:28](=[O:29])([O:30][H:80])[O:31][C:32]([C@@:33]3([H:81])[O:34][C@:35]([N:36]4:[C:37]([H:82]):[N:38]:[C:39]5:[C:40]([N:41]([H:83])[H:84]):[N:42]:[C:43]([H:85]):[N:44]:[C:45]:4:5)([H:86])[C@@:46]([O:47][P:48](=[O:49])([O:50][H:87])[O:51][H:88])([H:89])[C@@:52]3([O:53][H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[C@:54]([O:55][H:97])([H:98])[C@:56]2([O:57][H:99])[H:100]):[C:58]([H:101]):[C:59]([H:102]):[C:60]:1[H:103])([H:105])[H:106].[H][O:61][H]